CHLOROBENZOYL PEROXIDE, P-

From www.fda.gov

2D Structure
CID	7179
IUPAC Name	(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
InChI	InChI=1S/C14H8Cl2O4/c15-11-5-1-9(2-6-11)13(17)19-20-14(18)10-3-7-12(16)8-4-10/h1-8H
InChI Key	OXYKVVLTXXXVRT-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC=C1C(=O)OOC(=O)C2=CC=C(C=C2)Cl)Cl
Molecular Formula	C14H8Cl2O4
Wikipedia	bis(4-chlorobenzoyl) peroxide

From Pubchem

Property Name	Property Value
Molecular Weight	311.114
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Complexity	311.0
CACTVS Substructure Key Fingerprint	A A A D c c B w O A A G A A A A A A A A A A A A A A A A A A A A A A A w Y A A A A A A A A A A B Q A A A G g I A B A A A D A K A m C A w C I A A A A C I A i D S C A A C A A A k B Q A I i A E A C s g I J j K B F x C A M Q A k w A E I i Y e I y C C O B A A A A A A A A A A I A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	52.6
Monoisotopic Mass	309.98
Exact Mass	309.98
XLogP3	None
XLogP3-AA	4.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9845
Human Intestinal Absorption	HIA+	0.9765
Caco-2 Permeability	Caco2+	0.6086
P-glycoprotein Substrate	Non-substrate	0.7802
P-glycoprotein Inhibitor	Non-inhibitor	0.8704
P-glycoprotein Inhibitor	Non-inhibitor	0.9705
Renal Organic Cation Transporter	Non-inhibitor	0.9015
Distribution
Subcellular localization	Mitochondria	0.8386
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8477
CYP450 2D6 Substrate	Non-substrate	0.9184
CYP450 3A4 Substrate	Non-substrate	0.6639
CYP450 1A2 Inhibitor	Inhibitor	0.6951
CYP450 2C9 Inhibitor	Non-inhibitor	0.5928
CYP450 2D6 Inhibitor	Non-inhibitor	0.9267
CYP450 2C19 Inhibitor	Non-inhibitor	0.5000
CYP450 3A4 Inhibitor	Non-inhibitor	0.9249
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7332
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9774
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9496
AMES Toxicity	Non AMES toxic	0.8814
Carcinogens	Non-carcinogens	0.6029
Fish Toxicity	High FHMT	0.9941
Tetrahymena Pyriformis Toxicity	High TPT	0.9952
Honey Bee Toxicity	High HBT	0.6516
Biodegradation	Not ready biodegradable	0.7962
Acute Oral Toxicity	III	0.7071
Carcinogenicity (Three-class)	Non-required	0.5684

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.5157	LogS
Caco-2 Permeability	0.7518	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9266	LD50, mol/kg
Fish Toxicity	-0.6076	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0257	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoyl peroxides
Intermediate Tree Nodes	Not available
Direct Parent	Benzoyl peroxides
Alternative Parents	Peroxycarboxylic acids and derivatives Peroxybenzoic acids and derivatives Hydrocarbon derivatives Aryl chlorides Organic oxides Organooxygen compounds 4-halobenzoic acids and derivatives Benzoyl derivatives Dicarboxylic acids and derivatives Chlorobenzenes Organic salts Organochlorides Carboxylic acid salts
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoyl peroxide - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Peroxybenzoate - Benzoic acid or derivatives - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Peroxycarboxylic acid or derivatives - Carboxylic acid salt - Carboxylic acid derivative - Organochloride - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoyl peroxides. These are organic compounds containing two benzoyl groups O-linked to each other via a peroxide group. Their skeleton has the general formula [C6H5C(O)]2O2.